/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/ |
H A D | h2po4.psf | 14 8 MOL 2 WAT O OW -0.84760 16.00000 0 15 9 MOL 2 WAT H1 HW 0.42380 1.00800 0 16 10 MOL 2 WAT H2 HW 0.42380 1.00800 0 17 11 MOL 3 WAT O OW -0.84760 16.00000 0 18 12 MOL 3 WAT H1 HW 0.42380 1.00800 0 19 13 MOL 3 WAT H2 HW 0.42380 1.00800 0 20 14 MOL 4 WAT O OW -0.84760 16.00000 0 21 15 MOL 4 WAT H1 HW 0.42380 1.00800 0 22 16 MOL 4 WAT H2 HW 0.42380 1.00800 0 23 17 MOL 5 WAT O OW -0.84760 16.00000 0 [all …]
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H A D | cycbut.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL C1 c3 -0.17337 12.01000 0 8 2 MOL01 1 MOL H4 hc 0.06215 1.00800 0 9 3 MOL01 1 MOL H5 hc 0.06215 1.00800 0 10 4 MOL01 1 MOL H6 hc 0.06215 1.00800 0 11 5 MOL01 1 MOL C2 cc -0.01306 12.01000 0 12 6 MOL01 1 MOL C3 cc -0.01306 12.01000 0 13 7 MOL01 1 MOL C8 c3 -0.17337 12.01000 0 14 8 MOL01 1 MOL H1 hc 0.06215 1.00800 0 15 9 MOL01 1 MOL H2 hc 0.06215 1.00800 0 [all …]
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H A D | cyhex.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL O1 o -0.54137 16.00000 0 8 2 MOL01 1 MOL C2 c 0.45857 12.01000 0 9 3 MOL01 1 MOL C1 c31 0.00588 12.01000 0 10 4 MOL01 1 MOL H9 hc1 0.01000 1.00800 0 11 5 MOL01 1 MOL H10 hc1 0.01000 1.00800 0 12 6 MOL01 1 MOL C6 c32 0.01298 12.01000 0 13 7 MOL01 1 MOL H7 hc2 0.00415 1.00800 0 14 8 MOL01 1 MOL H8 hc2 0.00415 1.00800 0 15 9 MOL01 1 MOL C5 c33 -0.00517 12.01000 0 [all …]
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H A D | cubane.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL C1 cy -0.046700 12.010 0 8 2 MOL01 1 MOL H8 hc 0.046700 1.008 0 9 3 MOL01 1 MOL C2 cy -0.046700 12.010 0 10 4 MOL01 1 MOL H6 hc 0.046700 1.008 0 11 5 MOL01 1 MOL C3 cy -0.046700 12.010 0 12 6 MOL01 1 MOL H1 hc 0.046700 1.008 0 13 7 MOL01 1 MOL C4 cy -0.046700 12.010 0 14 8 MOL01 1 MOL H2 hc 0.046700 1.008 0 15 9 MOL01 1 MOL C5 cy -0.046700 12.010 0 [all …]
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H A D | pentadiene.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL C1 c2 -0.23818 12.01000 0 8 2 MOL01 1 MOL H2 ha1 0.13221 1.00800 0 9 3 MOL01 1 MOL C2 c3 0.08869 12.01000 0 10 4 MOL01 1 MOL H5 hc 0.05151 1.00800 0 11 5 MOL01 1 MOL H6 hc 0.05151 1.00800 0 12 6 MOL01 1 MOL C3 c2 -0.23818 12.01000 0 13 7 MOL01 1 MOL H1 ha1 0.13221 1.00800 0 14 8 MOL01 1 MOL C4 ce -0.12914 12.01000 0 15 9 MOL01 1 MOL H4 ha2 0.13926 1.00800 0 [all …]
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H A D | mol.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL C1 C 1.00000 12.01000 0 8 2 MOL01 1 MOL O2 O -1.00000 16.00000 0 9 3 MOL01 1 MOL H3 CT 1.00000 12.01000 0 10 4 MOL01 1 MOL N4 N -3.00000 14.01000 0 11 5 MOL01 1 MOL H5 H 1.00000 1.00800 0 12 6 MOL01 1 MOL H6 H 1.00000 1.00800 0
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/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/ |
H A D | h2po4.psf | 14 8 MOL 2 WAT O OW -0.84760 16.00000 0 15 9 MOL 2 WAT H1 HW 0.42380 1.00800 0 16 10 MOL 2 WAT H2 HW 0.42380 1.00800 0 17 11 MOL 3 WAT O OW -0.84760 16.00000 0 18 12 MOL 3 WAT H1 HW 0.42380 1.00800 0 19 13 MOL 3 WAT H2 HW 0.42380 1.00800 0 20 14 MOL 4 WAT O OW -0.84760 16.00000 0 21 15 MOL 4 WAT H1 HW 0.42380 1.00800 0 22 16 MOL 4 WAT H2 HW 0.42380 1.00800 0 23 17 MOL 5 WAT O OW -0.84760 16.00000 0 [all …]
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H A D | cycbut.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL C1 c3 -0.17337 12.01000 0 8 2 MOL01 1 MOL H4 hc 0.06215 1.00800 0 9 3 MOL01 1 MOL H5 hc 0.06215 1.00800 0 10 4 MOL01 1 MOL H6 hc 0.06215 1.00800 0 11 5 MOL01 1 MOL C2 cc -0.01306 12.01000 0 12 6 MOL01 1 MOL C3 cc -0.01306 12.01000 0 13 7 MOL01 1 MOL C8 c3 -0.17337 12.01000 0 14 8 MOL01 1 MOL H1 hc 0.06215 1.00800 0 15 9 MOL01 1 MOL H2 hc 0.06215 1.00800 0 [all …]
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H A D | cyhex.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL O1 o -0.54137 16.00000 0 8 2 MOL01 1 MOL C2 c 0.45857 12.01000 0 9 3 MOL01 1 MOL C1 c31 0.00588 12.01000 0 10 4 MOL01 1 MOL H9 hc1 0.01000 1.00800 0 11 5 MOL01 1 MOL H10 hc1 0.01000 1.00800 0 12 6 MOL01 1 MOL C6 c32 0.01298 12.01000 0 13 7 MOL01 1 MOL H7 hc2 0.00415 1.00800 0 14 8 MOL01 1 MOL H8 hc2 0.00415 1.00800 0 15 9 MOL01 1 MOL C5 c33 -0.00517 12.01000 0 [all …]
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H A D | cubane.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL C1 cy -0.046700 12.010 0 8 2 MOL01 1 MOL H8 hc 0.046700 1.008 0 9 3 MOL01 1 MOL C2 cy -0.046700 12.010 0 10 4 MOL01 1 MOL H6 hc 0.046700 1.008 0 11 5 MOL01 1 MOL C3 cy -0.046700 12.010 0 12 6 MOL01 1 MOL H1 hc 0.046700 1.008 0 13 7 MOL01 1 MOL C4 cy -0.046700 12.010 0 14 8 MOL01 1 MOL H2 hc 0.046700 1.008 0 15 9 MOL01 1 MOL C5 cy -0.046700 12.010 0 [all …]
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H A D | pentadiene.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL C1 c2 -0.23818 12.01000 0 8 2 MOL01 1 MOL H2 ha1 0.13221 1.00800 0 9 3 MOL01 1 MOL C2 c3 0.08869 12.01000 0 10 4 MOL01 1 MOL H5 hc 0.05151 1.00800 0 11 5 MOL01 1 MOL H6 hc 0.05151 1.00800 0 12 6 MOL01 1 MOL C3 c2 -0.23818 12.01000 0 13 7 MOL01 1 MOL H1 ha1 0.13221 1.00800 0 14 8 MOL01 1 MOL C4 ce -0.12914 12.01000 0 15 9 MOL01 1 MOL H4 ha2 0.13926 1.00800 0 [all …]
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H A D | mol.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL C1 C 1.00000 12.01000 0 8 2 MOL01 1 MOL O2 O -1.00000 16.00000 0 9 3 MOL01 1 MOL H3 CT 1.00000 12.01000 0 10 4 MOL01 1 MOL N4 N -3.00000 14.01000 0 11 5 MOL01 1 MOL H5 H 1.00000 1.00800 0 12 6 MOL01 1 MOL H6 H 1.00000 1.00800 0
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/dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/test/ |
H A D | nylon-class1.car | 5 C 1.493000031 20.593999863 -0.449999988 MOL 1 c2 C 0.220 6 C1 2.328000069 19.871000290 0.623000026 MOL 1 c2 C -0.200 7 C2 2.887000084 20.902999878 1.621000051 MOL 1 c2 C -0.200 8 C3 3.533999920 20.169000626 2.809999943 MOL 1 c2 C -0.200 9 C4 4.085000038 21.201000214 3.812999964 MOL 1 c2 C -0.200 10 C5 4.731999874 20.466999054 5.001999855 MOL 1 c2 C 0.020 11 N 5.270999908 21.479000092 5.985000134 MOL 1 n N -0.500 12 C6 6.477000237 21.142000198 6.829999924 MOL 1 c' C 0.380 13 O 7.435999870 22.232000351 7.244999886 MOL 1 o' O -0.380 14 C7 6.728000164 19.687000275 7.267000198 MOL 1 c2 C -0.200 [all …]
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H A D | nylon-class1.mdf | 37 MOL_1:HC1 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C 38 MOL_1:HC2 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C 39 MOL_1:H11 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1 40 MOL_1:H12 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1 41 MOL_1:H21 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2 42 MOL_1:H22 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2 43 MOL_1:H31 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3 44 MOL_1:H32 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3 45 MOL_1:H41 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4 46 MOL_1:H42 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4 [all …]
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/dports/science/luscus/luscus_0.8.6/ |
H A D | gv_functions.h | 60 int find_bond(MOL*, int, int); 216 MOL load_fragment(int); 265 void deallocate_data(MOL*); 266 void deallocate_atoms(MOL*); 267 void deallocate_bonds(MOL*); 269 void deallocate_geoms(MOL*); 270 void deallocate_grids(MOL*); 276 void deallocate_cells(MOL*); 279 MOL *new_mol(int); 290 void allocate_textbox(MOL*); [all …]
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/dports/textproc/lasem/lasem-0.5.1/itex2mml/ |
H A D | itex2MML.l | 149 "\\#" {yylval=itex2MML_copy_string("#"); return MOL;} 160 "*" {yylval=itex2MML_copy_string(yytext); return MOL;} 163 "'" {yylval=itex2MML_copy_string("′"); return MOL;} 164 "''" {yylval=itex2MML_copy_string("″"); return MOL;} 165 "'''" {yylval=itex2MML_copy_string("‴"); return MOL;} 166 "''''" {yylval=itex2MML_copy_string("⁗"); return MOL;} 652 "\\Vbar" {yylval=itex2MML_copy_string("⫫"); return MOL;} 662 "\\lll" {yylval=itex2MML_copy_string("⋘"); return MOL;} 666 "\\nabla" {yylval=itex2MML_copy_string("∇"); return MOL;} 681 "\\neg" {yylval=itex2MML_copy_string("¬"); return MOL;} [all …]
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/dports/editors/calligra/calligra-3.2.1/plugins/formulashape/3rdparty/itexToMML/ |
H A D | itex2MML.l | 150 "\\#" {yylval=itex2MML_copy_string("#"); return MOL;} 161 "*" {yylval=itex2MML_copy_string(yytext); return MOL;} 164 "'" {yylval=itex2MML_copy_string("′"); return MOL;} 165 "''" {yylval=itex2MML_copy_string("″"); return MOL;} 166 "'''" {yylval=itex2MML_copy_string("‴"); return MOL;} 167 "''''" {yylval=itex2MML_copy_string("⁗"); return MOL;} 653 "\\Vbar" {yylval=itex2MML_copy_string("⫫"); return MOL;} 663 "\\lll" {yylval=itex2MML_copy_string("⋘"); return MOL;} 667 "\\nabla" {yylval=itex2MML_copy_string("∇"); return MOL;} 682 "\\neg" {yylval=itex2MML_copy_string("¬"); return MOL;} [all …]
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/dports/editors/abiword/abiword-3.0.5/plugins/mathview/itex2mml/ |
H A D | itex2MML.l | 150 "\\#" {yylval=itex2MML_copy_string("#"); return MOL;} 161 "*" {yylval=itex2MML_copy_string(yytext); return MOL;} 164 "'" {yylval=itex2MML_copy_string("′"); return MOL;} 165 "''" {yylval=itex2MML_copy_string("″"); return MOL;} 166 "'''" {yylval=itex2MML_copy_string("‴"); return MOL;} 167 "''''" {yylval=itex2MML_copy_string("⁗"); return MOL;} 653 "\\Vbar" {yylval=itex2MML_copy_string("⫫"); return MOL;} 663 "\\lll" {yylval=itex2MML_copy_string("⋘"); return MOL;} 667 "\\nabla" {yylval=itex2MML_copy_string("∇"); return MOL;} 682 "\\neg" {yylval=itex2MML_copy_string("¬"); return MOL;} [all …]
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/dports/math/giacxcas/giac-1.6.0/src/ |
H A D | itex2MML.l | 161 "\\#" {yylval=itex2MML_copy_string("#"); return MOL;} 172 "*" {yylval=itex2MML_copy_string(yytext); return MOL;} 176 "''" {yylval=itex2MML_copy_string("″"); return MOL;} 177 "'''" {yylval=itex2MML_copy_string("‴"); return MOL;} 178 "''''" {yylval=itex2MML_copy_string("⁗"); return MOL;} 668 "\\Vbar" {yylval=itex2MML_copy_string("⫫"); return MOL;} 678 "\\lll" {yylval=itex2MML_copy_string("⋘"); return MOL;} 682 "\\nabla" {yylval=itex2MML_copy_string("∇"); return MOL;} 697 "\\neg" {yylval=itex2MML_copy_string("¬"); return MOL;} 700 "\\ne" {yylval=itex2MML_copy_string("≠"); return MOL;} [all …]
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/dports/devel/py-cclib/cclib-1.7.1/data/MOPAC/ |
H A D | h2o.aux | 36 HEAT_OF_FORM_UPDATED:KCAL/MOL=+0.000000D+00 37 GRADIENT_UPDATED:KCAL/MOL/ANG=+0.000000D+00 42 HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.573467D+02 43 GRADIENT_UPDATED:KCAL/MOL/ANG=+0.198693D+02 48 HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.576380D+02 49 GRADIENT_UPDATED:KCAL/MOL/ANG=+0.957539D+01 54 HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.577522D+02 55 GRADIENT_UPDATED:KCAL/MOL/ANG=+0.340820D+01 60 HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.577603D+02 95 HEAT_OF_FORMATION:KCAL/MOL=-0.577990D+02 [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QMMM/SE/sample_psf/ |
H A D | zwitt.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL N1 n4 -0.353000 14.010 0 8 2 MOL01 1 MOL H1 hn1 0.283000 1.008 0 9 3 MOL01 1 MOL H2 hn1 0.283000 1.008 0 10 4 MOL01 1 MOL H3 hn1 0.283000 1.008 0 11 5 MOL01 1 MOL C1 c 0.801000 12.010 0 12 6 MOL01 1 MOL N2 n2 -1.024000 14.010 0 13 7 MOL01 1 MOL H4 hn2 0.408000 1.008 0 14 8 MOL01 1 MOL O1 o -0.681000 16.000 0
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/SE/sample_psf/ |
H A D | zwitt.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL N1 n4 -0.353000 14.010 0 8 2 MOL01 1 MOL H1 hn1 0.283000 1.008 0 9 3 MOL01 1 MOL H2 hn1 0.283000 1.008 0 10 4 MOL01 1 MOL H3 hn1 0.283000 1.008 0 11 5 MOL01 1 MOL C1 c 0.801000 12.010 0 12 6 MOL01 1 MOL N2 n2 -1.024000 14.010 0 13 7 MOL01 1 MOL H4 hn2 0.408000 1.008 0 14 8 MOL01 1 MOL O1 o -0.681000 16.000 0
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/multi_frag_psf/ |
H A D | meoh.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL HC1 H14 0.037200 1.008 0 8 2 MOL01 1 MOL C1 CT6 0.116600 12.010 0 9 3 MOL01 1 MOL HC2 H14 0.037200 1.008 0 10 4 MOL01 1 MOL HC3 H14 0.037200 1.008 0 11 5 MOL01 1 MOL O1 OH -0.649700 16.000 0 12 6 MOL01 1 MOL HO1 HO 0.421500 1.008 0
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/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/multi_frag_psf/ |
H A D | meoh.psf | 4 Conversion from AMBER PARMTOP ::MOL 7 1 MOL01 1 MOL HC1 H14 0.037200 1.008 0 8 2 MOL01 1 MOL C1 CT6 0.116600 12.010 0 9 3 MOL01 1 MOL HC2 H14 0.037200 1.008 0 10 4 MOL01 1 MOL HC3 H14 0.037200 1.008 0 11 5 MOL01 1 MOL O1 OH -0.649700 16.000 0 12 6 MOL01 1 MOL HO1 HO 0.421500 1.008 0
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-nmr-6/ |
H A D | w2.psf | 7 1 MOL1 1 MOL O O -99.000000 15.999 0 8 2 MOL1 1 MOL H H -99.000000 1.008 0 9 3 MOL1 1 MOL H H -99.000000 1.008 0 10 4 MOL1 2 MOL O O -99.000000 15.999 0 11 5 MOL1 2 MOL H H -99.000000 1.008 0 12 6 MOL1 2 MOL H H -99.000000 1.008 0
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